Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38557
- Core Entity Id
- 65838
- Source Entity Count
- 1
- Preferred Name
- 1,4-epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
- Name En
- Pubchem Id
- 78384888
- Smiles Canonical
- CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O
- Molecular Formula
- C21H32O2
- Molecular Weight
- 316.4850
- Inchikey
- GTXGAFVOCLTKJL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H32O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h3,7,9,11-12,14,16,18-20,22H,2,4-6,8,10,13,15,17H2,1H3
- Isomeric Smiles
- CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O
- Cas Id
- Ob Score
- 45.1010
- Mol Logp
- 5.9923
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2750
- Polar Surface Area
- 33.3700
- Molecular Volume
- 296.0000
- Alogp
- 6.1530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4-Epoxy-16-Hydroxyheneicos-1,3,12,14,18-Pentaene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,4-Epoxy-16-Hydroxyheneicos-1,3,12,14,18-Pentaene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001454
Npass
NPC21585
Tcmid
7116
Tcmsp
MOL004027
Sym Map
SMIT06012
Pub Chem
78384888
Tcmbank
TCMBANKIN049113
Etcm Ingredient
1,4-Epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene
Itcmdb Generated
ITX-INGREDIENT-383FAE02F431
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43141
Jx
1.87656
Jy
1.91155
Bic
0.71001
Cic
1.09214
Phi
11.9396
Sic
0.75856
Log D
6.153
Sc 0
23
Sc 1
23
Sc 2
25
Type
Other ingredients
Alog P
6.153
Chi 0
16.5897
Chi 1
11.3257
Chi 2
8.51076
In Ch I
InChI=1S/C21H32O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h3,7,9,11-12,14,16,18-20,22H,2,4-6,8,10,13,15,17H2,1H3
Mol Wt
316.4849999999999
Pmi X
24.4236
Energy
22.13
Sc 3 C
2
Sc 3 P
26
Smiles
CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O
Zagreb
96
Chi 3 C
0.49279
Chi 3 P
6.08451
Chi V 0
14.4929
Chi V 1
9.01368
Chi V 2
5.88156
Kappa 1
21.0435
Kappa 2
15.5232
Kappa 3
13.0177
Mol Log P
5.992300000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.919
Chi 3 Ch
0
Dipole X
2.52508
Dipole Y
-5.24927
Dipole Z
-0.40409
Iac Mean
1.15883
In Ch Ikey
GTXGAFVOCLTKJL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.10145.101397645.101398
Suppress
0
Admet Bbb
1.22
Chi V 3 C
0.18874
Chi V 3 P
3.73446
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.776
E Adj Mag
282.193
Hba Count
1
Hbd Count
1
Iac Total
63.7361
Jurs Rasa
0.9011
Jurs Rncg
0.23875
Jurs Rncs
9.41394
Jurs Rpcg
0.42146
Jurs Rpcs
4.7843
Jurs Rpsa
0.09889
Jurs Sasa
641.403
Jurs Tasa
577.972
Jurs Tpsa
63.4305
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
102.656
Shadow Xz
83.5513
Shadow Yz
16.8024
Shadow Nu
6.57453
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2809.mol2
Reference
745
Chi V 3 Ch
0
Dipole Mag
5.83901
Es Sum Aa N
0
Es Sum Aa O
5.323
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.688
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5066
Kappa 2 Am
14.0778
Kappa 3 Am
11.6535
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.753
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.103
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
12.155
Es Sum Dss C
0
Es Sum S Ch3
2.097
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-520.157
Jurs Dpsa 3
52.0625
Jurs Fnsa 1
0.90548
Jurs Fnsa 2
-1.474
Jurs Fnsa 3
-0.07619
Jurs Fpsa 1
0.09451
Jurs Fpsa 2
0.017
Jurs Fpsa 3
0.00498
Jurs Pnsa 1
580.78
Jurs Pnsa 2
-945.425
Jurs Pnsa 3
-48.8638
Jurs Ppsa 1
60.6231
Jurs Ppsa 3
3.19874
Jurs Wnsa 1
372.514
Jurs Wnsa 2
-606.398
Jurs Wnsa 3
-31.3414
Jurs Wpsa 1
38.8838
Jurs Wpsa 3
2.05168
Num Pi Bonds
0
Admet Psa 2 D
33.369
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.241
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.365
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
6.153
Admet Ext Ppb
1.80006
Drug Likeness
0.275
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
5
Organic Count
23
Rad Of Gyration
6.97317
Shadow Xyfrac
0.67292
Shadow Xzfrac
0.76581
Shadow Yzfrac
0.72413
Strain Energy
6.65
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.24
Molecular Sasa
627.828
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.7823
Shadow Ylength
5.69596
Shadow Zlength
4.07363
Admet Bbb Level
0
Isomeric Smiles
CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O
Molecular Savol
542.666
Molecule Weight
316.53
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.22123
Admet Solubility
-4.692
Canonical Smiles
CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O
Minimized Energy
15.48
Molecular Weight
316.240
Molecular Volume
296
Molecular Weight
316.53
Num Macro Chains
0
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Num Rotatable Bonds
13
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
68.8916
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-8.22
Admet Ext Hepatotoxic
-6.7827
Admet Unknown Alog P98
0
Molecular Surface Area
376.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
33.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
13.6823
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6596
Admet Ext Ppb Applicability#Mdpvalue
0.000417
Molecular Fractional Polar Surface Area
0.088
Admet Ext Hepatotoxic Applicability#Md
15.1157
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.275